[gmx-users] ZN HIS binding

[Antonio Sergio Kimus Braz]

Hi for all ...
Can somebody help me,
how to make a bonded interaction between
HIS an Zinc atom ?

I work with a metalloprotease
and in this protein 3 HIS redisidues make bond with a Zn atom by its NE2 atoms

I try form this bounds by pdb2gmx with option -his

a show only this :

Type a number:1
Which HISTIDINE type do you want for residue 141
0. H on ND1 only (HISA)
1. H on NE2 only (HISB)
2. H on ND1 and NE2 (HISH)
3. Coupled to Heme (HIS1)


I need make more one option like Couple to Zinc (HISZ)

I try it :

i insert a line : in specbond.dat in top folder
HIS	NE2	1	ZIH	ZN	1	0.25	HISZ	ZIH
*in **6*
CYS	SG	1	CYS	SG	1	0.2	CYS2	CYS2
CYS	SG	1	HEME	FE	2	0.25	CYS2	HEME
CYS	SG	1	HEME	CAB	1	0.2	CYS2	HEME
CYS	SG	1	HEME	CAC	1	0.2	CYS2	HEME
HIS	NE2	1	HEME	FE	1	0.2	HIS1	HEME*HIS	NE2	1	ZIH	ZN	1	0.25	HISZ	ZIH*


but it dont resolve my problem

Thanks !
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